[(2-bromophenyl)methyl]bis(propan-2-yl)amine

• ChemBase ID: 91798
• Molecular Formular: C13H20BrN
• Molecular Mass: 270.2086
• Monoisotopic Mass: 269.07791165
• SMILES: Brc1c(cccc1)CN(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(C)C)Cc1ccccc1Br)C
• InChI: InChI=1S/C13H20BrN/c1-10(2)15(11(3)4)9-12-7-5-6-8-13(12)14/h5-8,10-11H,9H2,1-4H3
• InChIKey: AZAMKADQINXEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-bromophenyl)methyl]bis(propan-2-yl)amine
• IUPAC Traditional name: [(2-bromophenyl)methyl]diisopropylamine
• Synonyms: (2-Bromobenzyl)diisopropylamine

Database IDs

• CAS Number: 802306-26-9
• MDL Number: MFCD06657805
• PubChem SID: 162078496
• PubChem CID: 16414187

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6185282
• LogD (pH = 7.4): 3.3924198
• Log P: 4.230161
• Molar Refractivity: 70.5583 cm^3
• Polarizability: 27.406672 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%